Hello everybody. I am trying to use a truncated and shifted lj potential between two atoms.
So I am using
pair_style lj/cut 1.1224 (2^1/6 = 1.1224)
and also according to documentation I should use
pair_modify shift yes
but according to documentation again “The shift keyword determines whether a Lennard-Jones potential is shifted at its cutoff to 0.0. If so, this adds an energy term to each pairwise interaction which will be included in the thermodynamic output, but does not affect pair forces or atom trajectories.”
But I want to ignore the attractive interactions between the atoms in the lj curve
from r=0 to r=2^(1/6)?
So what command shall I use?
Hello everybody. I am trying to use a truncated and shifted lj potential
between two atoms.
So I am using
pair_style lj/cut 1.1224 (2^1/6 = 1.1224)
and also according to documentation I should use
pair_modify shift yes
but according to documentation again "The shift keyword determines
whether a Lennard-Jones potential is shifted at its cutoff to 0.0. If so,
this adds an energy term to each pairwise interaction which will be included
in the thermodynamic output, but does not affect pair forces or atom
trajectories."
But I want to ignore the attractive interactions between the atoms in the
lj curve
from r=0 to r=2^(1/6)?
well, please think about this for a little bit. the answer is obvious.
how do you limit how far interactions are computed?
By specifying the cutoff radius i think. Do you mean I should change the cutoff radius from 2^(1/6) to the point where the lj potential curve intersects the x axes?
By specifying the cutoff radius i think. Do you mean I should change the
cutoff radius from 2^(1/6) to the point where the lj potential curve
intersects the x axes?
you are almost there, but you haven't thought it all the way though. i
repeat, it is trivial.
Not getting it. Please help.
Or shall I use lj/smooth/linear ?
There are no attractive interactions between 0 and 2^(1/6).
That’s the repulsive portion of the LJ potential.
Steve